aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H36N3O9P — CID 67128459

IUPACaminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.NP(O)O
InChIInChI=1S/C31H32N2O7.H4NO2P/c1-20-18-33(29(37)32-28(20)36)30(17-24(35)27(19-34)40-30)31(21-11-5-4-6-12-21,22-13-7-9-15-25(22)38-2)23-14-8-10-16-26(23)39-3;1-4(2)3/h4-16,18,24,27,34-35H,17,19H2,1-3H3,(H,32,36,37);2-3H,1H2/t24-,27+,30-;/m0./s1
InChIKeyMDXYXSQDWMVHQG-WOXRVKNMSA-N
MW625.62 g/mol
LogP1.85
Rot. Bonds8

About aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67128459) has the molecular formula C31H36N3O9P and a molecular weight of 625.62 g/mol. Its IUPAC name is aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Nameaminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID67128459
Molecular FormulaC31H36N3O9P
Molecular Weight625.62 g/mol
Exact Mass625.22
IUPAC Nameaminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCOc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.NP(O)O
InChIInChI=1S/C31H32N2O7.H4NO2P/c1-20-18-33(29(37)32-28(20)36)30(17-24(35)27(19-34)40-30)31(21-11-5-4-6-12-21,22-13-7-9-15-25(22)38-2)23-14-8-10-16-26(23)39-3;1-4(2)3/h4-16,18,24,27,34-35H,17,19H2,1-3H3,(H,32,36,37);2-3H,1H2/t24-,27+,30-;/m0./s1
InChIKeyMDXYXSQDWMVHQG-WOXRVKNMSA-N
XLogP1.85
TPSA189.49 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67128459) is aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccccc1C(c1ccccc1)(c1ccccc1OC)[C@]1(n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@H](CO)O1.NP(O)O.
What is the InChIKey of aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MDXYXSQDWMVHQG-WOXRVKNMSA-N. The full InChI is InChI=1S/C31H32N2O7.H4NO2P/c1-20-18-33(29(37)32-28(20)36)30(17-24(35)27(19-34)40-30)31(21-11-5-4-6-12-21,22-13-7-9-15-25(22)38-2)23-14-8-10-16-26(23)39-3;1-4(2)3/h4-16,18,24,27,34-35H,17,19H2,1-3H3,(H,32,36,37);2-3H,1H2/t24-,27+,30-;/m0./s1.
What are the key properties of aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 625.62 g/mol, XLogP of 1.85, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67128459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).